MMsINC Database Search


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MMsINC code: MMs02609430

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1cc2c(nc1C)ccnc2

InChI:

InChI=1/C16H13N3O/c1-11-14(9-12-10-17-8-7-15(12)18-11)16(20)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0286 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.99866	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.0140398	Sterimol/B1: 2.1771	Sterimol/B2: 2.26329	Sterimol/B3: 2.94956
Sterimol/B4: 7.41577	Sterimol/L: 16.2366

Surface and Volume Properties
Accessible surface: 487.024	Positive charged surface: 308.556	Negative charged surface: 173.726	Volume: 254.5
Hydrophobic surface: 429.125	Hydrophilic surface: 57.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.